Selectivity of Carbon Nanotubes under An Electric Field on Transferring Water - Alcohol Mixtures

Research output: Contribution to journalConference article

Abstract

Carbon nanotubes (CNTs) have shown a great promise for nanofluidic-based applications such as for separation membranes. Water confined in nanotubes has different properties compared with those in bulk. Therefore, to develop a membrane with CNTs, it is very important to clarify the behavior of water in CNTs. In this study, we show effects of an electric field on water in a CNT by molecular dynamics simulation. An electric field aligns the dipole moment of water molecules and induces formation of an ordered structure in a CNT. As a result, the electrostatic interaction between water molecules within the structure becomes stronger. Strengthening of the electrostatics interaction facilitates water molecules preferring to fill a CNT over alcohol molecules. This indicates a strong separation effect for water-alcohol solutions.

Original languageEnglish
Article number012099
JournalIOP Conference Series: Materials Science and Engineering
Volume494
Issue number1
DOIs
Publication statusPublished - 2019 Mar 29
EventInternational Conference on Mechanical Engineering Research and Application 2018, ICOMERA 2018 - Malang, Indonesia
Duration: 2018 Oct 232018 Oct 25

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Carbon Nanotubes
Carbon nanotubes
Alcohols
Electric fields
Water
Molecules
Coulomb interactions
Nanofluidics
Membranes
Dipole moment
Nanotubes
Molecular dynamics
Computer simulation

Keywords

  • carbon nanotube
  • electric field
  • selectivity
  • transfer
  • water-alcohol

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

Cite this

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title = "Selectivity of Carbon Nanotubes under An Electric Field on Transferring Water - Alcohol Mixtures",
abstract = "Carbon nanotubes (CNTs) have shown a great promise for nanofluidic-based applications such as for separation membranes. Water confined in nanotubes has different properties compared with those in bulk. Therefore, to develop a membrane with CNTs, it is very important to clarify the behavior of water in CNTs. In this study, we show effects of an electric field on water in a CNT by molecular dynamics simulation. An electric field aligns the dipole moment of water molecules and induces formation of an ordered structure in a CNT. As a result, the electrostatic interaction between water molecules within the structure becomes stronger. Strengthening of the electrostatics interaction facilitates water molecules preferring to fill a CNT over alcohol molecules. This indicates a strong separation effect for water-alcohol solutions.",
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AU - Yasuoka, Kenji

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Y1 - 2019/3/29

N2 - Carbon nanotubes (CNTs) have shown a great promise for nanofluidic-based applications such as for separation membranes. Water confined in nanotubes has different properties compared with those in bulk. Therefore, to develop a membrane with CNTs, it is very important to clarify the behavior of water in CNTs. In this study, we show effects of an electric field on water in a CNT by molecular dynamics simulation. An electric field aligns the dipole moment of water molecules and induces formation of an ordered structure in a CNT. As a result, the electrostatic interaction between water molecules within the structure becomes stronger. Strengthening of the electrostatics interaction facilitates water molecules preferring to fill a CNT over alcohol molecules. This indicates a strong separation effect for water-alcohol solutions.

AB - Carbon nanotubes (CNTs) have shown a great promise for nanofluidic-based applications such as for separation membranes. Water confined in nanotubes has different properties compared with those in bulk. Therefore, to develop a membrane with CNTs, it is very important to clarify the behavior of water in CNTs. In this study, we show effects of an electric field on water in a CNT by molecular dynamics simulation. An electric field aligns the dipole moment of water molecules and induces formation of an ordered structure in a CNT. As a result, the electrostatic interaction between water molecules within the structure becomes stronger. Strengthening of the electrostatics interaction facilitates water molecules preferring to fill a CNT over alcohol molecules. This indicates a strong separation effect for water-alcohol solutions.

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